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Search results for: PHOTOELECTRON SPECTRA
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Theoretical interpretation of photoelectron spectra of the iridium neutral atom and anion
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Theoretical interpretations of photoelectron spectra of platinum atom, its cation and anion
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Relativistic calculations of X-ray photoelectron spectra and the accuracy of the IOTC method*
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Threshold photoelectron spectra of tetrahydrofuran over the energy range 9-29eV
PublicationWykonano pomiary fotoelektronowe widm progowych tetrahydrofuranu C4H8O w zakresie energii fotonów 9-29 eV przy użyciu promieniowania synchrotronowego. Zaobserwowano nowe pasma jonizacyjne w zakresie energii 16-26eV
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A study of the photoelectron spectra of α-tetrahydrofurfuryl alcohol over the outer valence energy region (9–25 eV)
PublicationPhotoelectron spectra of α-tetrahydrofurfuryl alcohol (THFA) molecules, the threshold spectrum and spectra for constant photoelectron energies, have been measured over the photon energy range 9–25 eV. Analysis of the photoelectron spectra has allowed overlapping photoionization bands to be separated, tentatively assigned and their vertical photoionization energies to be determined. These energies are compared with existing theoretical...
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Photoelectron and threshold photoelectron valence spectra of pyridine
Publication. The pyridine molecule has been examined by the means of photoelectron and threshold photoelectron spectroscopies. Ionization energies were determined for both outer and inner valence orbitals and new adiabatic values were also resolved. Vibronic structure associated with several states was assigned mainly to be due to C–C stretches and ring bends. Additionally a Rydberg state converging to 7b2 state was ascribed. The data shown...
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Photoelectron spectroscopy of brominated derivative of pyrimidine: 2-bromopyrimidine
PublicationIn this study the brominated derivative of pyrimidine, 2-bromopyrimidine, was investigated by photoelectron spectroscopy. Outer valence photoelectron spectra recorded at 21.22, 45 and 100 eV photon energy for this compound are presented. The recorded spectra have a higher resolution than that previously reported in the literature. The bromine 3d and 3p edge photoelectron spectra have also been recorded in a photon impact experiment...
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Photoelectron-photoabsorption (PePa) database
PublicationIn this paper a recently launched Photoelectron-Photoabsorption Database is presented. The database was developed in order to gather all the photoelectron and photoabsorption spectra measured by various collaborators over the years as well as to ease the access to the data to the potential users. In the paper the main features of the database were described and its outline explained.
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Study of the Layer-Type BST Thin Film with X-ray Diffraction and X-ray Photoelectron Spectroscopy
PublicationIn the present paper, results of X-ray photoelectron studies of electroceramic thin films of barium strontium titanate, Ba1xSrxTiO3 (BST), composition deposited on stainless-steel substrates are presented. The thin films were prepared by the sol-gel method. A spin-coating deposition of BST layers with different chemical compositions was utilized so the layer-type structure of (0-2) connectivity was formed. After the deposition,...
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On the electronic structure of methyl butyrate and methyl valerate
PublicationWe present novel results of the analysis of the electronic structure of two aliphatic esters: methyl butyrate and methyl valerate. High-resolution photoabsorption spectra were collected and analyzed over the energy range 4.0–10.8 eV and showed for both the molecules not only a clear band of the HOMO to LUMO transition, but also vibronic structure associated with the first Rydberg-valence transition. Photoelectron spectra recorded...
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Spectacular Oxygen Evolution Reaction Enhancement Through Laser Processing of the Nickel-Decorated Titania Nanotubes
PublicationThe selective, laser-induced modification of the nickel-decorated titania nanotubes provides remarkable enhancement toward oxygen evolution reaction. Particularly, the irradiation of the laterally spaced crystalline TiO2 nanotubes, results in the formation of the tight closure over irradiated end, preserving their hollow interior. The shape of the absorbance spectra is modulated along with applied energy, and the new absorption...
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Spectacular Oxygen Evolution Reaction Enhancement through Laser Processing of the Nickel‐Decorated Titania Nanotubes
PublicationThe selective, laser‐induced modification of the nickel‐decorated titania nanotubes provides remarkable enhancement toward oxygen evolution reaction. Particularly, the irradiation of the laterally spaced crystalline TiO2 nanotubes, results in the formation of the tight closure over irradiated end, preserving their hollow interior. The shape of the absorbance spectra is modulated along with applied energy, and the new absorption...
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A general approach to study molecular fragmentation and energy redistribution after an ionizing event
PublicationWe propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways. This approach successfully reproduces the relative intensity of the different fragments as a function of the internal energy of the system in photoelectron–photoion coincidence experiments and...
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Rubrene Thin Films with Viably Enhanced Charge Transport Fabricated by Cryo-Matrix-Assisted Laser Evaporation
PublicationAmong organic semiconductors, rubrene (RB; C42H28) is of rapidly growing interest for the development of organic and hybrid electronics due to exceptionally long spin diffusion length and carrier mobility up to 20 cm2V−1s−1 in single crystals. However, the fabrication of RB thin films resembling properties of the bulk remains challenging, mainly because of the RB molecule’s twisted conformation. This hinders the formation of orthorhombic...
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Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions
PublicationAg-based plasmonic nanostructures were manufactured by thermal annealing of thin metallic films. Structure and morphology were studied using scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HR-TEM) and X-ray photoelectron spectroscopy (XPS). SEM images show that the formation of nanostructures is influenced by the initial layer thickness as well as the...
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Multi-state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms
PublicationThe multi-mode multi-state vibronic interactions in the set of X^2B_1 - D^2A_1 electronic states of the monofluoro benzene radical cation are investigated theoretically, based on a quadratic vibronic coupling approach. The underlying ionization potentials and coupling constants are obtained from ab initio coupled-cluster calculations. Previous investigations (relying on the linear coupling approach) are extended by including all...
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Synthesis and Properties of the Ba2PrWO6 Double Perovskite
PublicationWe report details on the synthesis and properties of barium praseodymium tungstate, Ba2PrWO6, a double perovskite that has not been synthesized before. Room-temperature (RT) powder X-ray diffraction identified the most probable space group (SG) as monoclinic I2/m, but it was only slightly distorted from the cubic structure. X-ray photoelectron spectroscopy confirmed that the initial (postsynthesis) material contained praseodymium...
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Structural and luminescence properties of B2O3-Bi2O3-AlF3 glass doped with Eu3+, Tb3+ and Tm3+ ions
PublicationThe B2O3-Bi2O3-AlF3 glass system doped with Eu3+, Tb3+, Tm3+ and triply doped with Eu3+/Tm3+/Tb3+ ions in different molar ratios were successfully synthesized. Glass transition and crystallization temperatures were examined by Differential Scanning Calorimetry (DSC) measurements. X-ray Diffraction (XRD) confirmed the amorphous character of the samples. Fourier Transform Infrared Spectroscopy (FTIR) revealed that the glass matrix...
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Scalable Route toward Superior Photoresponse of UV-Laser-Treated TiO2 Nanotubes
PublicationTitanium dioxide nanotubes gain considerable attention as a photoactive material due to chemical stability, photocorrosion resistance, or lowcost manufacturing method. This work presents scalable pulsed laser modification of TiO2 nanotubes resulting in enhanced photoactivity in a system equipped with a motorized table, which allows for modifications of both precisely selected and any-large sample area. Images obtained from scanning...
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Surface modification of PMMA polymer and its composites with PC61BM fullerene derivative using an atmospheric pressure microwave argon plasma sheet
PublicationThis paper presents the results of experimental investigations of the plasma surface modification of a poly(methyl methacrylate) (PMMA) polymer and PMMA composites with a [6,6]-phenyl-C61-butyric acid methyl ester fullerene derivative (PC61BM). An atmospheric pressure microwave (2.45 GHz) argon plasma sheet was used. The experimental parameters were: an argon (Ar) flow rate (up to 20 NL/min), microwave power (up to 530 W), number...
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Heat treatment effect on Eu3+ doped TeO2-BaO-Bi2O3 glass systems with Ag nanoparticles.
PublicationGlass systems of 73TeO2-4BaO-3Bi2O3-2Eu2O3-xAg ( in molar ratio where x= 0, 1, 2, 3) compositions have been successfully synthesized. Silver nanoparticles were obtained with the employment of heat treatment (HT) procedure executed at 350 °C. Glass transition temperatures of different compositions have been determined through DSC measurements. XRD measurement results presented characteristic amorphous halo indicating lack of long...
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Photocatalytic activity of zinc oxide nanorods incorporated graphitic carbon nitride catalyst
PublicationBackground Photocatalysts are user-friendly and serve as compatible materials for degrading industrial dye pollutants. This study utilizes zinc oxide/graphitic carbon nitride (ZnO/g-C3N4) nanocomposites against degrading methylene blue (MB). Methods The hydrothermal method assisted sonication technique was used to fabricate the ZnO/g-C3N4 composite with varying ratios of ZnO/g-C3N4 (1:0.25, 1:0.50, 1:1). The synthesized materials...
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Multi-mode vibronic interactions in the five lowest electronic states of the fluorobenzene radical cation
PublicationThe multi-mode vibronic interactions between the five lowest electronic states of the fluorobenzene radical cation are investigated theoretically, based on ab initio electronic structure data, and employing the linear vibronic coupling model. Low-energy conical intersections, and strong vibronic couplings are found to prevail within the set of X-A and B-C-D cationic states, while the interactions between these two sets of states...
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Novel decahedral TiO2 photocatalysts modified with Ru or Rh NPs: Insight into the mechanism
PublicationNovel decahedral TiO2 modified with Ru or Rh NPs were successfully synthesized by hydrothermal method. The effect of metal type as well as amount of noble metal precursor (0.05, 0.1, 0.2, 0.3 and 0.5 wt.%) on the photocatalytic activity were investigated. Decahedral TiO2 decorated by Ru and Rh nanoparticles was prepared by photodeposition method, whereas Rh doped TiO2 was obtained by onestep hydrothermal method with introduction...
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Visible light activity of rare earth metal doped (Er3+, Yb3+ or Er3+/Yb3+) titania photocatalysts
PublicationA series of Er3+-TiO2, Yb3+-TiO2 and Er3+/Yb3+-TiO2 photocatalysts were obtained via sol-gel method, using rare earth metal (RE) precursor ranging from 0.25 to 10 mol%. The experiments demonstrated that phenol in aqueous solutions was successfully degraded under visible light (> 450 nm) using RE3+-TiO2. The as-prepared samples were characterized by X-ray diffraction (XRD), X-ray photoelectron emission spectroscopy (XPS), UV-Vis...
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Studies on novel BiyXz-TiO2/SrTiO3 composites: Surface properties and visible light-driven photoactivity
PublicationA series of novel BiyXz-TiO2/SrTiO3 composites were prepared by multistep synthesis route. The asprepared photocatalysts were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), diffuse reflectance spectroscopy (DRS), Fourier transform infrared (FT-IR), Raman spectra and BET analysis. The photocatalytic activity test was performed in aqueous solution of phenol under...
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Various types of semiconductor photocatalysts modified by CdTe QDs and Pt NPs for toluene photooxidation in the gas phase under visible light
PublicationA novel synthesis process was used to prepare TiO2 microspheres, TiO2 P-25, SrTiO3 and KTaO3 decorated by CdTe QDs and/or Pt NPs. The effect of semiconductor matrix, presence of CdTe QDs and/or Pt NPs on the semiconductor surface as well as deposition technique of Pt NPs (photodeposition or radiolysis) on the photocatalytic activity were investigated. The as-prepared samples were characterized by X-ray powder diffractometry (XRD),...
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Lanthanide co-doped TiO2: the effect of metal type and amount on surface properties and photocatalytic activity
PublicationPreparation of new rare earth metal-containing TiO2 nanocomposites (Nd3+/Er3+, Nd3+/Eu3+, Eu3+/Ho3+-TiO2) using sol–gel route and their photoactivity under visible and ultraviolet light is reported. The obtained photocatalysts were subsequently characterized by Brunauer–Emmett–Teller (BET) method, UV–Vis diffuse-reflectance spectroscopy (DRS), luminescence spectroscopy, X-ray photoelectron spectroscopy (XPS) and X-ray powder diffraction...
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TiO2 /SrTiO3 and SrTiO3 microspheres decorated with Rh, Ru or Pt nanoparticles: Highly UV–vis responsible photoactivity and mechanism
PublicationA series of TiO2/SrTiO3 and SrTiO3 microspheres decorated by Rh, Ru or Pt NPs were prepared by facile hydrothermal method. The as-prepared samples were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM) with energy-dispersive Xray (EDX) spectroscopy, scanning electron microscopy (SEM), photoluminescence spectrometry (PL), Fourier transform infrared (FT-IR) and...
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Thermal dewetting as a method of surface modification of the gold thin films for surface plasmon resonance based sensor applications
PublicationHere, we report a quick and simple approach with low, optimized production costs to obtain surface plasmon resonance (SPR) based sensors fabricated through a time- and resource-effective method based on thermal dewetting of thin Au films. From the applicative point of view, the method of detection presented here should be easier to implement, since light transmission measurements seem to be much less challenging than light refractive...
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Preparation and photocatalytic activity of Nd-modified TiO2 photocatalysts: Insight into the excitation mechanism under visible light
PublicationTitanium dioxide (TiO2) nanoparticles (NPs) modified with neodymium (Nd) in the range between 0.1 and 1.0 mol% were prepared via the hydrothermal method. The samples obtained were characterized by diffuse reflectance spectroscopy (DRS), scanning electron microscopy (SEM), X-ray fluorescence (EDX), Brunauer–Emmett–Teller (BET) method, X-ray powder diffraction analysis (XRD), X-ray photoelectron spectroscopy (XPS) and photoluminescence...
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Influence of the boron doping level on the electrochemical oxidation of the azo dyes at Si/BDD thin film electrodes
PublicationIn this study the efficiency of electrochemical oxidation of aromatic pollutants, such as reactive dyes, at boron-doped diamond on silicon (Si/BDD) electrodes was investigated. The level of [B]/[C] ratio which is effective for the degradation and mineralization of selected aromatic pollutants, and the impact of [B]/[C] ratio on the crystalline structure, layer conductivity and relative sp3/sp2 coefficient of a BDD electrode were...
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In situ spectroelectrochemical and theoretical study on the oxidation of a 4H-imidazole-ruthenium dye adsorbed on nanocrystalline TiO2thin film electrodes
PublicationTerpyridine 4H-imidazole-ruthenium(ii) complexes are considered promising candidates for use as sensitizers in dye sensitized solar cells (DSSCs) by displaying broad absorption in the visible range, where the dominant absorption features are due to metal-to-ligand charge transfer (MLCT) transitions. The ruthenium(iii) intermediates resulting from photoinduced MLCT transitions are essential intermediates in the photoredox-cycle...
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From structure to luminescence investigation of oxyfluoride transparent glasses and glass-ceramics doped with Eu3+/Dy3+ ions
PublicationGlasses and glass-ceramics with nominal composition 73 TeO2– 4BaO– 3Bi2O3–18SrF2-2RE2O3 (where RE = Eu, Dy) have been synthesized by conventional melt-quenching technique and subsequent heat treatment at 370 °C for 24 h in air atmosphere. Various Eu3+ to Dy3+ molar ratio have been applied to investigate luminescence properties in both glass and glass-ceramic matrices. Especially, white light emission through simultaneous excitation...
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Effects of Ca2+, Mg2+, Na+, and K+ substitutions on the microstructure and electrical properties of GdCoO3 ceramics
PublicationGdCoO3-δ, Gd0.975Na0.025CoO3-δ, Gd0.98K0.02CoO3-δ, Gd0.98Ca0.02CoO3-δ, and GdCo0.99Mg0.01O3-δ ceramics were prepared via a solid-state reaction route. Among the dopants studied, substitution with Ca2+ slightly enhanced the densfication of GdCoO3 ceramics. All the lattice parameters of the doped ceramics were larger than those of pure GdCoO3-δ ceramic (a = 5.223 Å, b = 5.389 Å and c = 7.451 Å), and their cell volumes increased by...
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Guanosine Dianions Hydrated by One to Four Water Molecules
PublicationIntermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations....
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Jahn-Teller and related conical intersections in the benzene radical cation and the monofluoro derivate
PublicationThe multi-state multi-mode vibronic interactions in the benzene radical cation and its monofluoro derivative have been investigated theoretically, based on high-level electronic structure calculations for the system parameters and a quantum treatment of the nuclear motion. The available experimental data are well reproduced. The interplay of different vibronic coupling mechanisms is pointed out leading to multiple nonadiabatic...